Fragment-based Lead Discovery

In the emerging area of fragment-based drug discovery, the design of the fragment library is of critical importance. Furthermore, the quality of the library has to be monitored before each series of experiments, confirming the ligand's stability and solubility. As the affinity results are collected, a large volume of statistically relevant information is accumulated, and it is critical to analyse the trends, and store it in an easily accessible fashion, for use in future projects.

NMR, SPR, CE, DSF, X-ray, and Biochemical assays are often used to detect the weak affinity binding typical in fragment-based lead discovery (FBLD), with NMR often used in large scale screening, followed by complementary techniques. Review the popular NMR methodologies and the applicability of ACD/Labs' NMR software provided by experts from Vernalis R&D as they observe the behavior of the ligand at the receptor's binding site. Numerous complementary experiments are run and analyzed, making analysis of the ligand binding data highly time-consuming. ACD/Labs software for analytical data interpretation and chemical and analytical knowledge management assists in preserving this body of information, readily available for the next research and development study. Furthermore, the software can offer simplification, improved visualization, and automation of the manual and routine steps.

Click to expandVisualization and Analysis of NMR Ligand Binding Data

Click to expandAssistance with Lead Design